LEADER 03388nam 2200457 450 001 9910793333203321 005 20200520144314.0 010 $a3-11-056695-8 010 $a3-11-056819-5 024 7 $a10.1515/9783110568196 035 $a(CKB)4100000007389774 035 $a(MiAaPQ)EBC5674957 035 $a(DE-B1597)488363 035 $a(OCoLC)1083626821 035 $a(DE-B1597)9783110568196 035 $a(Au-PeEL)EBL5674957 035 $a(EXLCZ)994100000007389774 100 $a20190226d2019 uy 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 00$aDensity functional theory $eadvances in applications /$fedited by Ponnadurai Ramasami 210 1$aBerlin ;$aBoston, Massachusetts :$cDe Gruyter,$d[2019] 210 4$dİ2019 215 $a1 online resource (248 pages) 311 $a3-11-056675-3 327 $tFrontmatter -- $tPreface -- $tContents -- $tList of Contributing authors -- $t1. Optical properties of monolayer BeC under an external electric field: A DFT approach / $rChowdhury, Suman / Jana, Debnarayan -- $t2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / $rRhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai -- $t3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / $rGümü?, Ay?egül / Gümü?, Selçuk -- $t4. ?-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach -- $t5. A DFT perspective analysis of optical properties of defected germanene mono-layer / $rDhar, Namrata / Jana, Debnarayan -- $t6. DFT studies on storage and adsorption capacities of gases on MOFs / $rGulati, Archa / Kakkar, Rita -- $t7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / $rOuma, Cecil N.M. / Meyer, Walter E. -- $t8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods / $rKavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai -- $t9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? / $rKuznetsov, Aleksey E. -- $t10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / $rPalafox, M. Alcolea -- $t11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods / $rJadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan -- $tIndex 330 $aDFT methods are widely used in a broad range of disciplines to investigate many body systems. This book provides an overview on contemporary applications of the Density Functional Theory in various fields as computational chemistry, physics or engineering. 606 $aDensity wave theory 615 0$aDensity wave theory. 676 $a523.112 702 $aRamasami$b Ponnadurai 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910793333203321 996 $aDensity functional theory$9751930 997 $aUNINA